Dear colleagues

Hi

I am doing a DFT simulation by MS 6, Dmol3. I am trying to find Transition State, but it is not successfully.

In the output file mentioned:

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Massage: DMol3 job failed

Error: DMol3 exiting

Unable to bracket maximum from both endpoints

Please check endpoints

Cumulative number of energy/gradient calls: 17

Message: Unable to bracket maximum from both endpoints

Message: Please check endpoints

DMol3.pl message: DMol3 job finished in 18 hr 9 min 29 sec.

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What is your suggestion to solving this problem?

By the way, I found a discussion in accelrys community (https://community.accelrys.com/message/14179#14179) which was almost like my problem. The suggestion to he/she was increasing "Opt_TS_Bracket" from 0.2 (defalt value). If it is right, would you please tell me from where in the Dmol3 input dialoge I can increase it (because I could not find this parameter in input dialoge)? and how much should I increase it?

Really thank you very much for your kindly attention.

Sincerely Yours

Reza